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期刊论文
Theoretical study on the one-carbon unit transfer from imidazolinium to 1,2-diaminobenzene
Journal of Molecular Structure (Theochem) 579(2002)235-245,-0001,():
One-carbon unit transfer from l-aceyl-3-methylimidazolinium to 1,2-diaminobenzene has been studied using PM3 method. The structures of the intermediates and transition states have been optimized. The results show that there are two pathways to transfer the one-carbon unit, and each pathway consists of six steps. They are the combination of two reactants, proton migration, splitting of five-membered ring, formation of benzimidazole ring, another proton migration and separation of C-N bond. And the proton migrating step is the rate limiting step.
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